Virtual screening for non-carbohydrate inhibitors for cholera toxin B

Abstract

Multiple virtual screening methods were used to find non-carbohydrate ligands for cholera toxin B. Cholera toxin B is the binding component of the cholera toxin, which causes the cholera disease. To combat this cell-binding and thereby blocking the disease causing toxin A from entering cells, inhibitors are made. These inhibitors are however based on relatively complex carbohydrates. Carbohydrates have pharmacokinetic properties which makes them unsuitable and rather complex for drug use. Therefore we screened a large database of molecules using structure based screening and similarity screening techniques to find non-carbohydrate ligand candidates.